(2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide

C12H14BrN3O2S — CID 125419036

IUPAC(2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide
SMILESN#CCNC(=O)[C@@H](c1cc(Br)cs1)N1CCOCC1
InChIInChI=1S/C12H14BrN3O2S/c13-9-7-10(19-8-9)11(12(17)15-2-1-14)16-3-5-18-6-4-16/h7-8,11H,2-6H2,(H,15,17)/t11-/m1/s1
InChIKeyVWLJHFAUVKTGFG-LLVKDONJSA-N
MW344.23 g/mol
LogP1.52
Rot. Bonds4

About (2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide

(2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide (PubChem CID 125419036) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is (2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide.

Molecular Properties

Compound Name(2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide
PubChem CID125419036
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name(2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide
SMILESN#CCNC(=O)[C@@H](c1cc(Br)cs1)N1CCOCC1
InChIInChI=1S/C12H14BrN3O2S/c13-9-7-10(19-8-9)11(12(17)15-2-1-14)16-3-5-18-6-4-16/h7-8,11H,2-6H2,(H,15,17)/t11-/m1/s1
InChIKeyVWLJHFAUVKTGFG-LLVKDONJSA-N
XLogP1.52
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide?
The IUPAC name of (2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide (CID 125419036) is (2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide.
What is the SMILES notation for (2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide?
The canonical SMILES for (2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide is N#CCNC(=O)[C@@H](c1cc(Br)cs1)N1CCOCC1.
What is the InChIKey of (2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide?
The InChIKey is VWLJHFAUVKTGFG-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c13-9-7-10(19-8-9)11(12(17)15-2-1-14)16-3-5-18-6-4-16/h7-8,11H,2-6H2,(H,15,17)/t11-/m1/s1.
What are the key properties of (2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide?
(2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide has a molecular weight of 344.23 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromothiophen-2-yl)-N-(cyanomethyl)-2-morpholin-4-ylacetamide is sourced from PubChem (CID 125419036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).